Navigation

HEAS Data Platform · Materials Science Database

Rb2SnHgI6

Alexandria ALEX

Alex-ID: agm004929082 · Space group: R3 (#146)

Basic Information

Formula
Rb2SnHgI6
Alex-ID
agm004929082
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
536.97
ų
Cell a
8.6274
Å
Cell b
8.6259
Å
Cell c
9.7068
Å
α angle
63.63
°
β angle
63.59
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SnHgI6
Rb
2.00 · 20.0%
Sn
1.00 · 10.0%
Hg
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.8178
eV/atom
Corrected total energy
-23.7781
eV
Raw total energy
-23.7781
eV

Electronic Structure

Indirect band gap
1.5779
eV
Direct band gap
1.6861
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_597_spg146

Decomposition

Rb2HgI4 SnI2

Computed at

2022-08-02 07:26:47.224281

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004929082).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004929082
data_agm004929082
_cell_length_a     8.62744
_cell_length_b     8.62592
_cell_length_c     9.70676
_cell_angle_alpha  63.63075
_cell_angle_beta   63.59181
_cell_angle_gamma  60.01173
_cell_volume       536.97371
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.52233 0.52257 0.43276 1.00000
  Rb2 Rb 0.03967 0.03997 0.88041 1.00000
  Sn1 Sn 0.81305 0.81308 0.56073 1.00000
  Hg1 Hg 0.26110 0.26083 0.21700 1.00000
  I1 I 0.60546 0.18398 0.23367 1.00000
  I2 I 0.18443 0.97677 0.23324 1.00000
  I3 I 0.97721 0.60521 0.23343 1.00000
  I4 I 0.49835 0.68333 0.74146 1.00000
  I5 I 0.68325 0.07727 0.74110 1.00000
  I6 I 0.07675 0.49859 0.74141 1.00000
Get direct link